GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497899
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.50397961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3786 -0.1520 3.1422 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4652 -108.6147 -93.6424 1.0583 7.9841 3.7185

JOB |

Energies

Energy Value Units
SCF Done: -1012.50397961 Eh
Zero-point correction 0.233268 Eh
Thermal correction to Energy 0.257232 Eh
Thermal correction to Enthalpy 0.258176 Eh
Thermal correction to Gibbs Free Energy 0.181446 Eh
Sum of electronic and zero-point Energies -1012.270712 Eh
Sum of electronic and thermal Energies -1012.246747 Eh
Sum of electronic and thermal Enthalpies -1012.245803 Eh
Sum of electronic and thermal Free Energies -1012.322533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3786 -0.1520 3.1422 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4652 -108.6147 -93.6424 1.0583 7.9841 3.7185

JOB |

Energies

Energy Value Units
SCF Done: -1012.50397961 Eh

Energy Value Units
HF -1012.5039796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3786 -0.1520 3.1422 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4652 -108.6147 -93.6424 1.0583 7.9841 3.7185

JOB |

Energies

Energy Value Units
SCF Done: -1012.50397961 Eh

Energy Value Units
HF -1012.5039796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3786 -0.1520 3.1422 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4652 -108.6147 -93.6424 1.0583 7.9841 3.7185

JOB |

Energies

Energy Value Units
SCF Done: -1012.55404500 Eh

Energy Value Units
HF -1012.554045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3104 0.0215 2.9257 3.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0811 -107.3606 -92.8604 0.9224 7.5108 3.5002

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